4-[[4-[[4-[[(2S)-4-amino-2-[[4-[(6-cyanopyridine-3-carbonyl)amino]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propoxybenzoyl]amino]benzoic acid

C42H36N8O10 — CID 154931786

About 4-[[4-[[4-[[(2S)-4-amino-2-[[4-[(6-cyanopyridine-3-carbonyl)amino]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propoxybenzoyl]amino]benzoic acid

4-[[4-[[4-[[(2S)-4-amino-2-[[4-[(6-cyanopyridine-3-carbonyl)amino]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propoxybenzoyl]amino]benzoic acid (PubChem CID 154931786) has the molecular formula C42H36N8O10 and a molecular weight of 812.80 g/mol. Its IUPAC name is 4-[[4-[[4-[[(2S)-4-amino-2-[[4-[(6-cyanopyridine-3-carbonyl)amino]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propoxybenzoyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[4-[[4-[[(2S)-4-amino-2-[[4-[(6-cyanopyridine-3-carbonyl)amino]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propoxybenzoyl]amino]benzoic acid
• PubChem CID: 154931786
• Molecular Formula: C42H36N8O10
• Molecular Weight: 812.80 g/mol
• Exact Mass: 812.26
• IUPAC Name: 4-[[4-[[4-[[(2S)-4-amino-2-[[4-[(6-cyanopyridine-3-carbonyl)amino]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propoxybenzoyl]amino]benzoic acid
• SMILES: CCCOc1c(NC(=O)c2ccc(NC(=O)[C@H](CC(N)=O)NC(=O)c3ccc(NC(=O)c4ccc(C#N)nc4)cc3)cc2)ccc(C(=O)Nc2ccc(C(=O)O)cc2)c1O
• InChI: InChI=1S/C42H36N8O10/c1-2-19-60-36-32(18-17-31(35(36)52)40(56)47-28-14-7-25(8-15-28)42(58)59)49-37(53)23-5-12-29(13-6-23)48-41(57)33(20-34(44)51)50-38(54)24-3-10-27(11-4-24)46-39(55)26-9-16-30(21-43)45-22-26/h3-18,22,33,52H,2,19-20H2,1H3,(H2,44,51)(H,46,55)(H,47,56)(H,48,57)(H,49,53)(H,50,54)(H,58,59)/t33-/m0/s1
• InChIKey: PMLQVERSPHHCDV-XIFFEERXSA-N
• XLogP: 4.52
• TPSA: 292.03 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	812.80
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-[[(2S)-4-amino-2-[[4-[(6-cyanopyridine-3-carbonyl)amino]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propoxybenzoyl]amino]benzoic acid?

The IUPAC name of 4-[[4-[[4-[[(2S)-4-amino-2-[[4-[(6-cyanopyridine-3-carbonyl)amino]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propoxybenzoyl]amino]benzoic acid (CID 154931786) is 4-[[4-[[4-[[(2S)-4-amino-2-[[4-[(6-cyanopyridine-3-carbonyl)amino]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propoxybenzoyl]amino]benzoic acid.

What is the SMILES notation for 4-[[4-[[4-[[(2S)-4-amino-2-[[4-[(6-cyanopyridine-3-carbonyl)amino]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propoxybenzoyl]amino]benzoic acid?

The canonical SMILES for 4-[[4-[[4-[[(2S)-4-amino-2-[[4-[(6-cyanopyridine-3-carbonyl)amino]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propoxybenzoyl]amino]benzoic acid is CCCOc1c(NC(=O)c2ccc(NC(=O)[C@H](CC(N)=O)NC(=O)c3ccc(NC(=O)c4ccc(C#N)nc4)cc3)cc2)ccc(C(=O)Nc2ccc(C(=O)O)cc2)c1O.

What is the InChIKey of 4-[[4-[[4-[[(2S)-4-amino-2-[[4-[(6-cyanopyridine-3-carbonyl)amino]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propoxybenzoyl]amino]benzoic acid?

The InChIKey is PMLQVERSPHHCDV-XIFFEERXSA-N. The full InChI is InChI=1S/C42H36N8O10/c1-2-19-60-36-32(18-17-31(35(36)52)40(56)47-28-14-7-25(8-15-28)42(58)59)49-37(53)23-5-12-29(13-6-23)48-41(57)33(20-34(44)51)50-38(54)24-3-10-27(11-4-24)46-39(55)26-9-16-30(21-43)45-22-26/h3-18,22,33,52H,2,19-20H2,1H3,(H2,44,51)(H,46,55)(H,47,56)(H,48,57)(H,49,53)(H,50,54)(H,58,59)/t33-/m0/s1.

What are the key properties of 4-[[4-[[4-[[(2S)-4-amino-2-[[4-[(6-cyanopyridine-3-carbonyl)amino]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propoxybenzoyl]amino]benzoic acid?

4-[[4-[[4-[[(2S)-4-amino-2-[[4-[(6-cyanopyridine-3-carbonyl)amino]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propoxybenzoyl]amino]benzoic acid has a molecular weight of 812.80 g/mol, XLogP of 4.52, 16 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[4-[[(2S)-4-amino-2-[[4-[(6-cyanopyridine-3-carbonyl)amino]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propoxybenzoyl]amino]benzoic acid is sourced from PubChem (CID 154931786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).